3-[4-(1-ethoxyethyl)phenyl]-2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 651513
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1(c2nc(c(cc2)c2ccc(cc2)C(OCC)C)C)cnnc1
• Canonical SMILES: CCOC(c1ccc(cc1)c1ccc(nc1C)n1cnnc1)C
• InChI: InChI=1S/C18H20N4O/c1-4-23-14(3)15-5-7-16(8-6-15)17-9-10-18(21-13(17)2)22-11-19-20-12-22/h5-12,14H,4H2,1-3H3
• InChIKey: PEKWEYAFQINLHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-ethoxyethyl)phenyl]-2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 3-[4-(1-ethoxyethyl)phenyl]-2-methyl-6-(1,2,4-triazol-4-yl)pyridine
• 别名: 3-[4-(1-ethoxyethyl)phenyl]-2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5552697
• LogD (pH = 7.4): 2.5801718
• Log P: 2.580499
• 摩尔折射率: 102.8414 cm^3
• 极化性: 35.745377 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.9
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5